N-(2-bromophenyl)-2-chloroacetamide

• ChemBase ID: 27038
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: N(c1c(Br)cccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1Br
• InChI: InChI=1S/C8H7BrClNO/c9-6-3-1-2-4-7(6)11-8(12)5-10/h1-4H,5H2,(H,11,12)
• InChIKey: FHWXHTWOJWDSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-bromophenyl)-2-chloroacetamide
• Synonyms: N-(2-Bromophenyl)-2-chloroacetamide

Database IDs

• CAS Number: 6090-78-4
• MDL Number: MFCD00507421
• PubChem SID: 160990345
• PubChem CID: 2302391

CALCULATED PROPERTIES

• Acid pKa: 12.404819
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5170527
• LogD (pH = 7.4): 2.5170486
• Log P: 2.5170527
• Molar Refractivity: 53.297 cm^3
• Polarizability: 19.977179 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.015

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%